ID: ALA5201960

Max Phase: Preclinical

Molecular Formula: C23H30N8O4S

Molecular Weight: 514.61

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(N[C@H]4CC5(CCNCC5)c5ccccc54)ncnc32)C[C@@H]1O

Standard InChI:  InChI=1S/C23H30N8O4S/c24-36(33,34)35-12-14-9-15(10-19(14)32)31-22-20(29-30-31)21(26-13-27-22)28-18-11-23(5-7-25-8-6-23)17-4-2-1-3-16(17)18/h1-4,13-15,18-19,25,32H,5-12H2,(H2,24,33,34)(H,26,27,28)/t14-,15+,18-,19-/m0/s1

Standard InChI Key:  QYTQASAQCLQDAW-QXGSTGNESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 514.61

Molecular Weight (Monoisotopic): 514.2111

AlogP: 0.93

#Rotatable Bonds: 6

Polar Surface Area: 170.17

Molecular Species: BASE

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.42

CX Basic pKa: 10.01

CX LogP: -0.17

CX LogD: -2.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.09

References

1. Xiong C, Zhou L, Tan J, Song S, Bao X, Zhang N, Ding H, Zhao J, He JX, Miao ZH, Zhang A..  (2021)  Development of Potent NEDD8-Activating Enzyme Inhibitors Bearing a Pyrimidotriazole Scaffold.,  64  (9.0): [PMID:33857374] [10.1021/acs.jmedchem.1c00242]

Source

Source(1):

• Scientific Literature